6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione

C21H22N6O3S — CID 55499781

About 6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione (PubChem CID 55499781) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione
• PubChem CID: 55499781
• Molecular Formula: C21H22N6O3S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.15
• IUPAC Name: 6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione
• SMILES: CN(CCCc1nc(-c2cccs2)no1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H22N6O3S/c1-26(11-5-10-16-23-19(25-30-16)15-9-6-12-31-15)17-18(22)27(21(29)24-20(17)28)13-14-7-3-2-4-8-14/h2-4,6-9,12H,5,10-11,13,22H2,1H3,(H,24,28,29)
• InChIKey: FMAOJXMZUJAPIN-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 123.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione?

The IUPAC name of 6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione (CID 55499781) is 6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione is CN(CCCc1nc(-c2cccs2)no1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of 6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione?

The InChIKey is FMAOJXMZUJAPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-26(11-5-10-16-23-19(25-30-16)15-9-6-12-31-15)17-18(22)27(21(29)24-20(17)28)13-14-7-3-2-4-8-14/h2-4,6-9,12H,5,10-11,13,22H2,1H3,(H,24,28,29).

What are the key properties of 6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione?

6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione has a molecular weight of 438.51 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-benzyl-5-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]amino]pyrimidine-2,4-dione is sourced from PubChem (CID 55499781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).